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Publications in Theoretical Chemistry

Empirical Optimization of Interactions Between Proteins and Chemical Denaturants in Molecular Simulations

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies From Coinage Metal Cation Complexes

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Real-Time TD-DFT With Classical Ion Dynamics: Methodology and Applications

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Improved Estimation of Density of States for Monte Carlo Sampling via MBAR

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Implementation of the Many-Pair Expansion for Systematically Improving Density Functional Calculations of Molecules

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2019English

Efficient Construction of Mesostate Networks From Molecular Dynamics Trajectories

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2012English

Dehydrogenation Free Energy of Co2+(aq) From Density Functional Theory-Based Molecular Dynamics

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

On the Interfragment Exchange in the X-Pol Method

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2010English

A Stochastic Algorithm for the Isobaric–Isothermal Ensemble With Ewald Summations for All Long Range Forces

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Understanding the Mechanism of the Hydrogen Abstraction From Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

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